B. Paci et al., NUCLEAR MOTIONS OF AN INCLUSION COMPLEX OF CALIX[4]ARENE, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(35), 1998, pp. 6910-6915
The 2:1 inclusion complex of p-tert-butylcalix[4]arene and p-xylene wa
s investigated by a combination of inelastic neutron scattering, WS, e
xperiments and MM3 molecular mechanics calculations. Since the INS spe
ctrum depends only on the vibrational frequencies and the form of the
normal modes, the reasonable agreement between experiments and calcula
tions shows that they can be simulated by the MM3 model. Further it va
lidates the use of MM3 to search for possible spectral signatures of a
hypothetical 1:1 inclusion complex and for a partial study of the p-x
ylene dynamics within the cage. The latter is accomplished by locating
the transition state of a complicated motion of the guest molecule in
side the cavity. Transition-state theory is used to calculate the temp
erature-dependent rate constants, and subnanosecond time scales are ob
tained.